CRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | OH | sing | 1.42Å | 1.41Å | |
| N | C | sing | 1.35Å | 1.39Å | |
| N | HN | sing | 0.97Å | 0.98Å | |
| OH | HO1 | sing | 0.97Å | 0.95Å | |
| O | C | doub | 1.22Å | 1.22Å | |
| C | C2 | sing | 1.48Å | 1.38Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C11 | sing | 1.48Å | 1.38Å | Aromatic |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | N31 | sing | 1.40Å | 1.32Å | |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.48Å | 1.38Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | O21 | doub | 1.22Å | 1.22Å | |
| C20 | N22 | sing | 1.35Å | 1.33Å | |
| N22 | C23 | sing | 1.46Å | 1.50Å | |
| N22 | C27 | sing | 1.47Å | 1.51Å | |
| C23 | H24 | sing | 1.09Å | 1.08Å | |
| C23 | H25 | sing | 1.09Å | 1.08Å | |
| C23 | H26 | sing | 1.09Å | 1.08Å | |
| C27 | H28 | sing | 1.09Å | 1.08Å | |
| C27 | H29 | sing | 1.09Å | 1.08Å | |
| C27 | H30 | sing | 1.09Å | 1.08Å | |
| N31 | C33 | sing | 1.35Å | 1.32Å | |
| N31 | H32 | sing | 0.97Å | 0.98Å | |
| C33 | O34 | doub | 1.22Å | 1.22Å | |
| C33 | C40 | sing | 1.48Å | 1.40Å | |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C40 | sing | 1.40Å | 1.41Å | Aromatic |
| C35 | H43 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | H44 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C45 | sing | 1.51Å | 1.52Å | |
| C38 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | H41 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | doub | 1.39Å | 1.41Å | Aromatic |
| C39 | H42 | sing | 1.08Å | 1.08Å | |
| C45 | H46 | sing | 1.09Å | 1.08Å | |
| C45 | H47 | sing | 1.09Å | 1.08Å | |
| C45 | H48 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OH | N | C | 119.5° | 120.1° |
| OH | N | HN | 120.4° | 120.0° |
| N | OH | HO1 | 119.6° | 106.8° |
| C | N | HN | 120.0° | 119.9° |
| N | C | O | 119.0° | 120.0° |
| N | C | C2 | 119.8° | 120.1° |
| O | C | C2 | 121.2° | 120.0° |
| C | C2 | C1 | 121.4° | 120.0° |
| C | C2 | C3 | 121.1° | 120.0° |
| C2 | C1 | C6 | 121.5° | 120.0° |
| C2 | C1 | H7 | 119.8° | 120.0° |
| C1 | C2 | C3 | 117.5° | 119.9° |
| C6 | C1 | H7 | 118.7° | 120.1° |
| C1 | C6 | C5 | 120.7° | 120.1° |
| C1 | C6 | H10 | 119.3° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C2 | C3 | H8 | 119.9° | 120.1° |
| C4 | C3 | H8 | 118.9° | 119.9° |
| C3 | C4 | C5 | 121.2° | 120.0° |
| C3 | C4 | H9 | 119.1° | 120.1° |
| C5 | C4 | H9 | 119.8° | 120.0° |
| C4 | C5 | C6 | 117.8° | 120.0° |
| C4 | C5 | C11 | 121.0° | 119.9° |
| C6 | C5 | C11 | 121.1° | 120.0° |
| C5 | C6 | H10 | 120.0° | 119.9° |
| C5 | C11 | C12 | 123.0° | 120.0° |
| C5 | C11 | C16 | 119.5° | 120.0° |
| C12 | C11 | C16 | 117.5° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C11 | C12 | H17 | 120.0° | 120.0° |
| C11 | C16 | C15 | 123.2° | 119.9° |
| C11 | C16 | H19 | 118.4° | 120.1° |
| C13 | C12 | H17 | 119.8° | 120.0° |
| C12 | C13 | C14 | 122.2° | 120.1° |
| C12 | C13 | N31 | 116.2° | 120.0° |
| C14 | C13 | N31 | 121.6° | 119.9° |
| C13 | C14 | C15 | 118.3° | 120.1° |
| C13 | C14 | H18 | 120.6° | 120.0° |
| C13 | N31 | C33 | 119.8° | 120.0° |
| C13 | N31 | H32 | 119.8° | 120.0° |
| C15 | C14 | H18 | 121.1° | 119.9° |
| C14 | C15 | C16 | 118.6° | 119.9° |
| C14 | C15 | C20 | 124.6° | 120.0° |
| C16 | C15 | C20 | 116.8° | 120.1° |
| C15 | C16 | H19 | 118.4° | 120.0° |
| C15 | C20 | O21 | 115.8° | 120.0° |
| C15 | C20 | N22 | 119.5° | 120.0° |
| O21 | C20 | N22 | 124.7° | 120.0° |
| C20 | N22 | C23 | 120.1° | 120.0° |
| C20 | N22 | C27 | 121.4° | 120.0° |
| C23 | N22 | C27 | 117.6° | 120.0° |
| N22 | C23 | H24 | 109.8° | 109.5° |
| N22 | C23 | H25 | 109.9° | 109.5° |
| N22 | C23 | H26 | 109.2° | 109.5° |
| N22 | C27 | H28 | 109.7° | 109.5° |
| N22 | C27 | H29 | 109.3° | 109.4° |
| N22 | C27 | H30 | 109.8° | 109.5° |
| H24 | C23 | H25 | 109.5° | 109.5° |
| H24 | C23 | H26 | 109.3° | 109.5° |
| H25 | C23 | H26 | 109.1° | 109.4° |
| H28 | C27 | H29 | 109.4° | 109.5° |
| H28 | C27 | H30 | 109.1° | 109.5° |
| H29 | C27 | H30 | 109.5° | 109.5° |
| C33 | N31 | H32 | 120.3° | 120.0° |
| N31 | C33 | O34 | 124.6° | 120.0° |
| N31 | C33 | C40 | 115.5° | 120.0° |
| O34 | C33 | C40 | 119.9° | 120.1° |
| C33 | C40 | C35 | 119.7° | 120.1° |
| C33 | C40 | C39 | 124.2° | 120.2° |
| C36 | C35 | C40 | 122.1° | 119.9° |
| C36 | C35 | H43 | 118.4° | 120.1° |
| C35 | C36 | C37 | 121.0° | 120.2° |
| C35 | C36 | H44 | 119.3° | 120.0° |
| C40 | C35 | H43 | 119.5° | 120.1° |
| C35 | C40 | C39 | 116.1° | 119.7° |
| C37 | C36 | H44 | 119.8° | 119.9° |
| C36 | C37 | C38 | 118.4° | 120.3° |
| C36 | C37 | C45 | 120.5° | 119.9° |
| C38 | C37 | C45 | 121.1° | 119.8° |
| C37 | C38 | C39 | 120.8° | 120.1° |
| C37 | C38 | H41 | 119.5° | 119.9° |
| C37 | C45 | H46 | 109.0° | 109.5° |
| C37 | C45 | H47 | 109.9° | 109.5° |
| C37 | C45 | H48 | 108.7° | 109.4° |
| C39 | C38 | H41 | 119.8° | 119.9° |
| C38 | C39 | C40 | 121.7° | 119.9° |
| C38 | C39 | H42 | 118.8° | 120.0° |
| C40 | C39 | H42 | 119.5° | 120.1° |
| H46 | C45 | H47 | 109.8° | 109.5° |
| H46 | C45 | H48 | 109.7° | 109.5° |
| H47 | C45 | H48 | 109.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH | N | C | HN | 179.9° | 179.9° |
| OH | N | C | O | 29.7° | 0.1° |
| OH | N | C | C2 | 150.4° | 180.0° |
| C | N | OH | HO1 | 180.0° | 180.0° |
| N | C | O | C2 | 179.9° | 180.0° |
| N | C | C2 | C1 | 10.5° | 0.0° |
| N | C | C2 | C3 | 169.5° | 180.0° |
| HN | N | OH | HO1 | 0.1° | 0.1° |
| HN | N | C | O | 150.2° | 180.0° |
| HN | N | C | C2 | 29.7° | 0.1° |
| O | C | C2 | C1 | 169.6° | 180.0° |
| O | C | C2 | C3 | 10.5° | 0.0° |
| C | C2 | C1 | C3 | 179.9° | 180.0° |
| C | C2 | C1 | C6 | 180.0° | 179.8° |
| C | C2 | C1 | H7 | 0.2° | 0.0° |
| C | C2 | C3 | C4 | 180.0° | 180.0° |
| C | C2 | C3 | H8 | 0.2° | 0.1° |
| C2 | C1 | C6 | H7 | 179.9° | 179.8° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H8 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H10 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H10 | 180.0° | 179.5° |
| C1 | C6 | C5 | C11 | 179.7° | 179.8° |
| H7 | C1 | C2 | C3 | 179.9° | 180.0° |
| H7 | C1 | C6 | C5 | 179.9° | 179.7° |
| H7 | C1 | C6 | H10 | 0.0° | 0.2° |
| C2 | C3 | C4 | H8 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H9 | 179.9° | 180.0° |
| C3 | C4 | C5 | H9 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | C11 | 179.7° | 180.0° |
| H8 | C3 | C4 | C5 | 179.8° | 180.0° |
| H8 | C3 | C4 | H9 | 0.1° | 0.0° |
| C4 | C5 | C6 | C11 | 179.6° | 179.7° |
| C4 | C5 | C6 | H10 | 179.9° | 180.0° |
| C4 | C5 | C11 | C12 | 43.6° | 40.0° |
| C4 | C5 | C11 | C16 | 136.5° | 139.7° |
| H9 | C4 | C5 | C6 | 179.9° | 179.7° |
| H9 | C4 | C5 | C11 | 0.5° | 0.0° |
| C6 | C5 | C11 | C12 | 136.8° | 140.3° |
| C6 | C5 | C11 | C16 | 43.1° | 39.9° |
| C11 | C5 | C6 | H10 | 0.3° | 0.3° |
| C5 | C11 | C12 | C16 | 179.9° | 179.7° |
| C5 | C11 | C12 | C13 | 180.0° | 179.9° |
| C5 | C11 | C12 | H17 | 0.2° | 0.0° |
| C5 | C11 | C16 | C15 | 179.9° | 179.7° |
| C5 | C11 | C16 | H19 | 0.3° | 0.2° |
| C11 | C12 | C13 | H17 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | N31 | 179.6° | 180.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.6° |
| C12 | C11 | C16 | H19 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.3° |
| C16 | C11 | C12 | H17 | 179.7° | 179.7° |
| C11 | C16 | C15 | C14 | 0.0° | 0.6° |
| C11 | C16 | C15 | H19 | 179.8° | 179.5° |
| C11 | C16 | C15 | C20 | 179.2° | 179.7° |
| C12 | C13 | C14 | N31 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H18 | 179.8° | 180.0° |
| C12 | C13 | N31 | C33 | 73.2° | 33.7° |
| C12 | C13 | N31 | H32 | 106.9° | 146.2° |
| H17 | C12 | C13 | C14 | 179.6° | 180.0° |
| H17 | C12 | C13 | N31 | 0.5° | 0.0° |
| C13 | C14 | C15 | H18 | 179.9° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C13 | C14 | C15 | C20 | 179.2° | 180.0° |
| C14 | C13 | N31 | C33 | 106.7° | 146.3° |
| C14 | C13 | N31 | H32 | 73.2° | 33.8° |
| N31 | C13 | C14 | C15 | 179.7° | 179.9° |
| N31 | C13 | C14 | H18 | 0.3° | 0.0° |
| C13 | N31 | C33 | H32 | 179.9° | 179.9° |
| C13 | N31 | C33 | O34 | 0.3° | 6.9° |
| C13 | N31 | C33 | C40 | 179.6° | 173.0° |
| C14 | C15 | C16 | C20 | 179.3° | 179.7° |
| C14 | C15 | C16 | H19 | 179.8° | 180.0° |
| C14 | C15 | C20 | O21 | 78.9° | 136.3° |
| C14 | C15 | C20 | N22 | 101.8° | 43.7° |
| H18 | C14 | C15 | C16 | 179.9° | 179.7° |
| H18 | C14 | C15 | C20 | 0.7° | 0.0° |
| C16 | C15 | C20 | O21 | 101.8° | 43.4° |
| C16 | C15 | C20 | N22 | 77.5° | 136.6° |
| C20 | C15 | C16 | H19 | 1.0° | 0.3° |
| C15 | C20 | O21 | N22 | 179.2° | 180.0° |
| C15 | C20 | N22 | C23 | 162.3° | 173.7° |
| C15 | C20 | N22 | C27 | 6.9° | 6.4° |
| O21 | C20 | N22 | C23 | 16.9° | 6.3° |
| O21 | C20 | N22 | C27 | 173.8° | 173.6° |
| C20 | N22 | C23 | C27 | 169.7° | 180.0° |
| C20 | N22 | C23 | H24 | 150.7° | 180.0° |
| C20 | N22 | C23 | H25 | 30.2° | 60.0° |
| C20 | N22 | C23 | H26 | 89.5° | 60.0° |
| C20 | N22 | C27 | H28 | 179.6° | 5.4° |
| C20 | N22 | C27 | H29 | 59.6° | 125.4° |
| C20 | N22 | C27 | H30 | 60.6° | 114.6° |
| N22 | C23 | H24 | H25 | 120.8° | 120.0° |
| N22 | C23 | H24 | H26 | 119.8° | 120.0° |
| N22 | C23 | H25 | H26 | 119.7° | 120.0° |
| C23 | N22 | C27 | H28 | 10.9° | 174.5° |
| C23 | N22 | C27 | H29 | 130.9° | 54.5° |
| C23 | N22 | C27 | H30 | 109.0° | 65.5° |
| C27 | N22 | C23 | H24 | 19.0° | 0.0° |
| C27 | N22 | C23 | H25 | 139.5° | 120.0° |
| C27 | N22 | C23 | H26 | 100.8° | 120.0° |
| N22 | C27 | H28 | H29 | 119.9° | 120.0° |
| N22 | C27 | H28 | H30 | 120.3° | 120.0° |
| N22 | C27 | H29 | H30 | 120.3° | 120.0° |
| H24 | C23 | H25 | H26 | 119.5° | 120.0° |
| H28 | C27 | H29 | H30 | 119.5° | 120.0° |
| N31 | C33 | O34 | C40 | 179.9° | 180.0° |
| N31 | C33 | C40 | C35 | 155.4° | 180.0° |
| N31 | C33 | C40 | C39 | 23.9° | 0.3° |
| H32 | N31 | C33 | O34 | 179.7° | 173.2° |
| H32 | N31 | C33 | C40 | 0.5° | 6.9° |
| O34 | C33 | C40 | C35 | 24.5° | 0.0° |
| O34 | C33 | C40 | C39 | 156.3° | 179.7° |
| C33 | C40 | C35 | C36 | 179.2° | 180.0° |
| C33 | C40 | C35 | C39 | 179.3° | 179.7° |
| C33 | C40 | C35 | H43 | 0.9° | 0.0° |
| C33 | C40 | C39 | C38 | 179.1° | 179.7° |
| C33 | C40 | C39 | H42 | 0.9° | 0.4° |
| C36 | C35 | C40 | H43 | 179.9° | 180.0° |
| C35 | C36 | C37 | H44 | 179.8° | 180.0° |
| C35 | C36 | C37 | C38 | 0.2° | 0.0° |
| C35 | C36 | C37 | C45 | 179.5° | 180.0° |
| C36 | C35 | C40 | C39 | 0.1° | 0.3° |
| C40 | C35 | C36 | C37 | 0.0° | 0.0° |
| C40 | C35 | C36 | H44 | 179.7° | 180.0° |
| C35 | C40 | C39 | C38 | 0.1° | 0.6° |
| C35 | C40 | C39 | H42 | 179.9° | 180.0° |
| H43 | C35 | C36 | C37 | 179.9° | 180.0° |
| H43 | C35 | C36 | H44 | 0.2° | 0.0° |
| H43 | C35 | C40 | C39 | 179.8° | 179.7° |
| C36 | C37 | C38 | C45 | 179.6° | 180.0° |
| C36 | C37 | C38 | C39 | 0.1° | 0.3° |
| C36 | C37 | C38 | H41 | 179.8° | 179.9° |
| C36 | C37 | C45 | H46 | 112.9° | 90.1° |
| C36 | C37 | C45 | H47 | 7.5° | 149.9° |
| C36 | C37 | C45 | H48 | 127.5° | 30.0° |
| H44 | C36 | C37 | C38 | 179.6° | 180.0° |
| H44 | C36 | C37 | C45 | 0.8° | 0.0° |
| C37 | C38 | C39 | H41 | 180.0° | 179.8° |
| C37 | C38 | C39 | C40 | 0.0° | 0.6° |
| C37 | C38 | C39 | H42 | 180.0° | 180.0° |
| C38 | C37 | C45 | H46 | 67.5° | 89.9° |
| C38 | C37 | C45 | H47 | 172.1° | 30.1° |
| C38 | C37 | C45 | H48 | 52.2° | 150.0° |
| C45 | C37 | C38 | C39 | 179.5° | 179.7° |
| C45 | C37 | C38 | H41 | 0.6° | 0.1° |
| C37 | C45 | H46 | H47 | 120.5° | 120.0° |
| C37 | C45 | H46 | H48 | 119.0° | 120.0° |
| C37 | C45 | H47 | H48 | 119.5° | 119.9° |
| C38 | C39 | C40 | H42 | 180.0° | 179.4° |
| H41 | C38 | C39 | C40 | 180.0° | 179.6° |
| H41 | C38 | C39 | H42 | 0.0° | 0.2° |
| H46 | C45 | H47 | H48 | 120.6° | 120.0° |
